Geometry & MOs

Info

ID:	409786
PubChem CID:	135082571
Reduced:	BNC11H13 (1)
Stoich.:	ABC11D13 (1)
Weight, g/mol:	379.244937
ΔH_f, kcal/mol:	40.77
Dipole, Da:	3.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.042844
Charge, e:	0

Chem-info

IUPAC name:

(4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2,4-dimethylpentanenitrile

Drug info:

PubChemData

Smile

[B-](C#N)C(C)C(C)C1=CC=CC=C1

DOS

IR

Vibrations